# Copyright (c) 2024 Bytedance Ltd. and/or its affiliates
# This file is part of ByteQC.
#
# Licensed under the Apache License, Version 2.0 (the "License")
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# https: // www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.

from byteqc.cuobc.scf.hf import _VHFOpt
from time import time
import cupy
import numpy
from byteqc.cuobc import scf
from pyscf import gto
from pyscf import scf as cscf
import os

device = eval(os.getenv('DEFAULT_DEVICE', '0'))
for basis in ['ccpvdz', 'ccpvtz', 'ccpvqz']:
    for nwater in (1, 1, 2, 3, 4, 6, 8, 10, 12, 14, 16, 20, 24, 28, 32, 40, 48,
                   56, 64, 80, 96, 112, 128, 160, 192, 228, 256, 320, 384, 448,
                   512, 640, 768, 896, 1024, 1280, 1536, 1792, 2048, 2560):
        mol = gto.M()
        mol.atom = '''
            O 0.0 0.0 0.0
            H 1.1779910153656248 1.3605480076292338 0.5177641711434566
            H 0.78979969540522 -0.6346286141388102 -1.5860830411438234
            O 3.2903120997461555 4.04452949944506 0.6991246833112954
            H 4.698059796788649 4.101929930478724 1.9277849252548829
            H 4.088054314052922 4.26003008723821 -0.9880662644012568
            O 4.749870077795148 -1.9458604390952665 3.4259676391734812
            H 3.706183787828487 -0.6246357423921101 4.238200273403414
            H 5.715066593177999 -2.75132974352538 4.822059505479658
            O 1.9283241208100037 1.677879964740642 6.233620386382604
            H 2.512984596763064 3.456201065084219 6.2845409465351345
            H 0.07899845106201919 1.8700405451692887 5.941618015888688
            O -1.2118621262716278 6.435492250468133 1.6574482647791036
            H -2.001656152498473 5.324149985789795 2.9364205750631105
            H 0.477798693485731 5.687667151741753 1.3179192822523746
            O 7.147743557255755 -1.0762613889019121 -1.090687558136843
            H 5.739995860213261 -1.1336618199355764 -2.3193478000804304
            H 6.349999453222863 -1.2917619766950637 0.596503389575709
            O 5.688185579206762 4.91412665991229 -3.817530513999029
            H 6.731871869173423 3.5929019632091315 -4.62976314822896
            H 4.722989063823911 5.719595964342403 -5.21362427003133
            O -3.952443107600482 8.324124223607072 -2.320980806910974
            H -4.9961293975671435 9.64534892031023 -1.5087481726810417
            H -2.9872465922176303 7.5186549191769565 -0.9248889406047978
            O 7.6740666381680676 4.233400066690841 3.8170347254529866
            H 8.105175528143468 5.829120711069944 4.697189785778161
            H 7.932501803511338 2.9467800347807174 5.166115874958358
            O 2.9476045978779073 6.802760522777353 6.840645657636323
            H 3.7373986241047543 7.914100897729565 5.5616733473523166
            H 1.2579437781205485 7.550585621503732 7.180176529889177
            O 2.9476045978779073 6.802760522777353 -7.795961475415231
            H 3.7373986241047543 7.914100897729565 -9.074933785699239
            H 1.2579437781205485 7.550585621503732 -7.456430603162378
            O 10.438055657001911 2.9682662208170214 -0.3915628748255471
            H 9.260064641636287 1.6077182131877894 -0.9093270459690044
            H 9.64825596159669 3.6028948349558316 1.1945201663182758
            O 8.50972964646578 1.2903862560763812 -6.625183261208152
            H 7.925069170512721 -0.4879348442671976 -6.676101931634557
            H 10.35905720593989 1.0982256756477344 -6.333182780440358
            O 2.7639890188338416 -1.2651338458738168 10.428007643046897
            H 2.3328801288584406 -2.8608544902529225 9.547854472447847
            H 2.5055538534905732 0.021486186036304034 9.07892838326765
            O 7.490451059124003 -3.834492412234205 7.404396710863558
            H 6.700657032897156 -4.945834676912544 8.683369021147566
            H 9.18011187888136 -4.5823175109605865 7.06486772833683
            O -1.554569628139875 9.193723273800426 -6.837636004221299
            H -2.9623173251823687 9.136322842766763 -8.066296246164885
            H -2.3523137321727674 8.978222686007275 -5.150445056508746
            O 4.758846957188236 10.269984662702338 3.1427102408826446
            H 5.936837972553861 11.630532670331572 3.6604744120261015
            H 5.548646652593456 9.635356048563526 1.5566271997388212
            O -5.938324166561788 9.004850816828522 4.681059196962442
            H -6.369433056537188 7.409130172449416 3.8009060263633923
            H -6.1967593319050565 10.291470848738644 3.331979937183194
            O 8.50972964646578 1.2903862560763812 8.011423871843403
            H 7.925069170512721 -0.4879348442671976 7.960505201416998
            H 10.35905720593989 1.0982256756477344 8.303424352611197
            O -0.19258353892984914 11.56037091877872 2.264475425758947
            H -0.7772440148829087 9.78204981843514 2.2135567553325424
            H 1.6567440205442612 11.368210338350071 2.55647590652674
            O 7.522835976022078 9.004850816828522 -1.0658892491220135
            H 7.091727086046677 7.409130172449416 -1.946042419721063
            H 7.26440081067881 10.291470848738644 -2.414968508901261
            O -1.554569628139875 9.193723273800426 7.798971128830257
            H -2.9623173251823687 9.136322842766763 6.570310886886668
            H -2.3523137321727674 8.978222686007275 9.486162076542808
            O 11.649917783273537 -3.4672241399249852 -2.0490130293307756
            H 12.439711809500384 -2.3558837649727717 -3.327985339614783
            H 9.960256963516178 -2.7193990411986046 -1.7094821570779217
            O 5.688185579206762 4.91412665991229 10.819076619052526
            H 6.731871869173423 3.5929019632091315 10.006843984822593
            H 4.722989063823911 5.719595964342403 9.422982863020223
            O -6.773989064585626 11.947864627442979 0.48667194029814853
            H -6.189328588632565 13.726185727786557 0.5375925004506787
            H -8.62331473433361 12.140025207871627 0.194669569804232
            O 7.6740666381680676 4.233400066690841 -10.819572407598567
            H 8.105175528143468 5.829120711069944 -9.939417347273395
            H 7.932501803511338 2.9467800347807174 -9.470491258093197
            O 9.508717034983384 8.324124223607072 6.568677880056125
            H 8.465030745016723 9.64534892031023 7.380910514286057
            H 10.473913550366236 7.5186549191769565 7.964769746362302
            O 12.249298016312238 6.435492250468133 -4.089500181305352
            H 11.459503990085391 5.324149985789795 -2.810527871021345
            H 13.938958836069597 5.687667151741753 -4.42902916383208
            O 13.461160142583866 0.0 -5.746948446084456
            H 14.639151157949492 1.3605480076292338 -5.229184274940998
            H 14.250959837989086 -0.6346286141388102 -7.333031487228279
            O -8.70231318539563 10.269984662702338 -5.746948446084456
            H -7.524322170030006 11.630532670331572 -5.229184274940998
            H -7.91251348999041 9.635356048563526 -7.333031487228279
            O 0.0 0.0 14.636607133051555
            H 1.1779910153656248 1.3605480076292338 15.154371304195012
            H 0.78979969540522 -0.6346286141388102 13.050524091907732
            O -1.0282465472275621 14.50338472939318 -1.9299137206314678
            H -0.5971376572521621 16.099105373772282 -1.0497586603062943
            H -0.769811381884292 13.216764697483057 -0.5808325711260971
            O 6.68717107799824 11.947864627442979 -5.260276505786306
            H 7.2718315539513005 13.726185727786557 -5.209355945633776
            H 4.8378454082502556 12.140025207871627 -5.552278876280223
            O 1.7357424716062813 13.23825088351936 -6.138511320910002
            H 0.5577514562406574 11.87770287589013 -6.65627549205346
            H 0.9459427762010595 13.872879497658172 -4.552428279766179
            O 11.992625285141784 -6.225455163257278 6.446073129395751
            H 13.40037298218428 -6.168054732223615 7.674733371339338
            H 12.790367499448552 -6.0099545754641275 4.758882181683198
            O 9.508717034983384 8.324124223607072 -8.06792925299543
            H 8.465030745016723 9.64534892031023 -7.255696618765498
            H 10.473913550366236 7.5186549191769565 -6.671837386689253
            O 11.906590514443991 9.193723273800426 2.0520226827458017
            H 10.498842817401497 9.136322842766763 0.8233624408022142
            H 11.1088464104111 8.978222686007275 3.739213630458354
            O 7.147743557255755 -1.0762613889019121 13.545919574914713
            H 5.739995860213261 -1.1336618199355764 12.317259332971124
            H 6.349999453222863 -1.2917619766950637 15.233110522627264
            O -3.952443107600482 8.324124223607072 12.31562632614058
            H -4.9961293975671435 9.64534892031023 13.127858960370512
            H -2.9872465922176303 7.5186549191769565 13.711718192446757
            O 14.390498764602391 -5.355858002790049 1.9294179320854263
            H 15.434185054569053 -6.677082699493207 1.1171852978554944
            H 13.425302249219541 -4.550388698359935 0.5333241760531254
            O 15.38948426339387 1.677879964740642 0.48667194029814853
            H 15.974144739346931 3.456201065084219 0.5375925004506787
            H 13.540158593645884 1.8700405451692887 0.194669569804232
            O 1.7357424716062813 13.23825088351936 8.498095812141553
            H 0.5577514562406574 11.87770287589013 7.980331640998095
            H 0.9459427762010595 13.872879497658172 10.084178853285376
            O -5.412001085649473 14.3145141621474 -5.0478237627731595
            H -4.0042533886069815 14.371914593181064 -3.8191635208295724
            H -4.614258871342708 14.530014749940548 -6.7350147104857125
            O 13.461160142583866 0.0 8.889658686967099
            H 14.639151157949492 1.3605480076292338 9.407422858110555
            H 14.250959837989086 -0.6346286141388102 7.303575645823276
            O -8.70231318539563 10.269984662702338 8.889658686967099
            H -7.524322170030006 11.630532670331572 9.407422858110555
            H -7.91251348999041 9.635356048563526 7.303575645823276
            O 4.758846957188236 10.269984662702338 -11.49389689216891
            H 5.936837972553861 11.630532670331572 -10.976132721025454
            H 5.548646652593456 9.635356048563526 -13.079979933312735
            O 3.2903120997461555 4.04452949944506 15.335731816362848
            H 4.698059796788649 4.101929930478724 16.56439205830644
            H 4.088054314052922 4.26003008723821 13.648540868650297
            O -3.0141276061888664 15.184111322614626 5.072128172968071
            H -1.9704413162222068 13.862886625911468 4.259895538738139
            H -3.97932412157172 15.989580627044742 3.67603441693577
            O 6.68717107799824 11.947864627442979 9.376330627265249
            H 7.2718315539513005 13.726185727786557 9.42725118741778
            H 4.8378454082502556 12.140025207871627 9.084328256771332
            O 8.049159056934393 14.3145141621474 3.841834924193941
            H 9.456906753976885 14.371914593181064 5.070495166137528
            H 8.846901271241158 14.530014749940548 2.1546439764813887
            O -0.19258353892984914 11.56037091877872 -12.372131707292608
            H -0.7772440148829087 9.78204981843514 -12.423050377719012
            H 1.6567440205442612 11.368210338350071 -12.080131226524815
            O 16.225149161417708 -1.2651338458738168 4.681059196962442
            H 15.794040271442308 -2.8608544902529225 3.8009060263633923
            H 15.96671399607444 0.021486186036304034 3.331979937183194
            O 12.249298016312238 6.435492250468133 10.547106951746203
            H 11.459503990085391 5.324149985789795 11.826079262030209
            H 13.938958836069597 5.687667151741753 10.207577969219475
            O 11.649917783273537 -3.4672241399249852 12.587594103720779
            H 12.439711809500384 -2.3558837649727717 11.308621793436771
            H 9.960256963516178 -2.7193990411986046 12.927124975973634
            O -1.2118621262716278 6.435492250468133 16.294055397830657
            H -2.001656152498473 5.324149985789795 17.573027708114665
            H 0.477798693485731 5.687667151741753 15.954526415303928
            O 3.546984830916609 16.70547691317047 4.800158505661749
            H 2.7571908046897624 15.594134648492133 6.079130815945756
            H 5.236645650673967 15.957651814444091 4.460629523135021
            O 16.408764740461773 6.802760522777353 1.093697211551869
            H 17.19855876668862 7.914100897729565 -0.18527509873213832
            H 14.719103920704415 7.550585621503732 1.4332280838047229
            O 10.438055657001911 2.9682662208170214 14.245044258226006
            H 9.260064641636287 1.6077182131877894 13.72728008708255
            H 9.64825596159669 3.6028948349558316 15.831127299369829
            O 13.268576603654017 11.56037091877872 -3.4824730203255077
            H 12.683916127700957 9.78204981843514 -3.533391690751912
            H 15.117904163128127 11.368210338350071 -3.1904725395577143
            O 7.522835976022078 9.004850816828522 13.570717883929541
            H 7.091727086046677 7.409130172449416 12.690564713330492
            H 7.26440081067881 10.291470848738644 12.221638624150295
            O 16.751472242330024 4.04452949944506 -5.0478237627731595
            H 18.159219939372512 4.101929930478724 -3.8191635208295724
            H 17.54921445663679 4.26003008723821 -6.7350147104857125
            O -5.754708587517722 17.072745185479693 1.093697211551869
            H -4.964914561290875 18.184085560431907 -0.18527509873213832
            H -7.444369407275081 17.820570284206074 1.4332280838047229
            O -5.412001085649473 14.3145141621474 9.588783370278396
            H -4.0042533886069815 14.371914593181064 10.817443612221982
            H -4.614258871342708 14.530014749940548 7.901592422565843
            O 16.376379823563695 -6.036584596011498 -5.072623961514113
            H 16.807488713539097 -4.440863951632394 -4.1924689011889384
            H 16.634814988906967 -7.323204627921621 -3.7235428120087417
            O 10.630637306205633 -8.592104697961696 11.980568832467059
            H 11.215297782158693 -6.8137835976181185 12.031489392619589
            H 8.781311636457648 -8.39994411753305 11.688566461973142
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            H 11.49071882636166 13.862886625911468 -1.4870529073463157
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            O 18.211030220379016 -1.9458604390952665 -2.320980806910974
            H 17.16734393041235 -0.6246357423921101 -1.5087481726810417
            H 19.176226735761865 -2.75132974352538 -0.9248889406047978
            O 0.8064038495877544 18.59410888630941 0.8217294339716714
            H -0.23728244037890622 19.915333583012565 1.6339620682016038
            H 1.771600364970606 17.7886395818793 2.2178213002778477
            O 4.749870077795148 -1.9458604390952665 18.062574772225037
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            H 5.715066593177999 -2.75132974352538 19.458666638531213
            O 7.706451555066144 17.072745185479693 -4.653251234532586
            H 8.49624558129299 18.184085560431907 -5.932223544816592
            H 6.016790735308785 17.820570284206074 -4.3137203622797315
            O -1.0282465472275621 14.50338472939318 12.706693412420085
            H -0.5971376572521621 16.099105373772282 13.58684847274526
            H -0.769811381884292 13.216764697483057 14.055774561925457
            O 11.906590514443991 9.193723273800426 -12.584584450305755
            H 10.498842817401497 9.136322842766763 -13.813244692249341
            H 11.1088464104111 8.978222686007275 -10.897393502593202
            O 8.049159056934393 14.3145141621474 -10.794772208857616
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            H 8.846901271241158 14.530014749940548 -12.481963156570167
            O 3.546984830916609 16.70547691317047 -9.836448627389807
            H 2.7571908046897624 15.594134648492133 -8.557476317105799
            H 5.236645650673967 15.957651814444091 -10.175977609916536
            O 16.751472242330024 4.04452949944506 9.588783370278396
            H 18.159219939372512 4.101929930478724 10.817443612221982
            H 17.54921445663679 4.26003008723821 7.901592422565843
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            H -8.224514491909899 15.957651814444091 -4.42902916383208
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            H 16.807488713539097 -4.440863951632394 10.444138231862617
            H 16.634814988906967 -7.323204627921621 10.913064321042814
            O 3.2042773290483613 19.463707936502765 -3.6949257633386527
            H 1.7965296320058677 19.4063075054691 -4.923586005282241
            H 2.40653322501547 19.248207348709613 -2.0077348156261006
            O 12.432913595356304 14.50338472939318 6.9597449663356326
            H 12.864022485331704 16.099105373772282 7.839900026660807
            H 12.691348760699574 13.216764697483057 8.308826115841004
            O 15.196902614190147 13.23825088351936 2.7511473660570984
            H 14.018911598824523 11.87770287589013 2.233383194913641
            H 14.407102918784926 13.872879497658172 4.337230407200922
            O 19.14934572179063 4.91412665991229 5.072128172968071
            H 20.19303201175729 3.5929019632091315 4.259895538738139
            H 18.184149206407774 5.719595964342403 3.67603441693577
            O 7.6740666381680676 4.233400066690841 18.453641858504543
            H 8.105175528143468 5.829120711069944 19.333796918829716
            H 7.932501803511338 2.9467800347807174 19.802723008009913
            O -6.773989064585626 11.947864627442979 15.123279073349703
            H -6.189328588632565 13.726185727786557 15.174199633502234
            H -8.62331473433361 12.140025207871627 14.831276702855787
            O -1.1794772093735517 19.27483547953086 -6.812837695206468
            H -1.6105860993489518 17.679114835151754 -7.692990865805518
            H -1.43791237471682 20.56145551144098 -8.161916954985717
            O -0.19258353892984914 11.56037091877872 16.9010825588105
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            H 49.164792064209244 -8.39994411753305 67.63075678897755
            O 59.52384927014914 -7.301718441885316 61.297575898263325
            H 58.345858254783515 -8.662266449514549 60.77981172711986
            H 58.73404957474392 -6.667089827746507 62.88365893940715
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            H 69.8187853096824 3.456201065084219 50.73283438137064
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            H 8.781311636457648 -8.39994411753305 84.87160212723091
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            H 71.01198450074783 -0.6246357423921101 48.68649370823891
            H 73.02086730609733 -2.75132974352538 49.270352940315156
            O 86.44616955531687 -7.301718441885316 5.893857606939742
            H 85.26817853995125 -8.662266449514549 5.3760934357962835
            H 85.65636985991165 -6.667089827746507 7.479940648083565
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            H 40.60172349948028 46.9090593618793 -61.66195336203349
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            H 66.63500806978402 -6.0099545754641275 54.95412406260315
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            H 80.09616821236789 -6.0099545754641275 34.57056848346715
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            H 71.80701839736739 -8.662266449514549 55.032863281035404
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            H 83.9406157018263 -7.323204627921621 40.72475062282676
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            H 85.26817853995125 -8.662266449514549 34.649307701899396
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            H 76.08711234937698 -8.39994411753305 56.136859896808645
            O 86.44616955531687 -7.301718441885316 49.80367900609441
            H 85.26817853995125 -8.662266449514549 49.28591483495095
            H 85.65636985991165 -6.667089827746507 51.389762047238236
'''
        mol.atom = '\n'.join(mol.atom.split('\n')[1:nwater * 3 + 1])
        mol.basis = basis
        mol.build()

        nao = mol.nao
        print("Basis:", basis, "Nwater:", nwater, "Nao:", nao)
        numpy.random.seed(2341)
        dm = numpy.random.rand(nao, nao)
        dm = dm + dm.T
        print("Start to build jk")
        if device == 0:
            vhfopt = _VHFOpt(mol, 'int2e').build()
            cupy.cuda.Device().synchronize()
            start = time()
            try:
                j, k = scf.hf.get_jk(mol, dm, vhfopt=vhfopt, prescreen=False,
                                     nbins=1)
            except BaseException:
                break
            cupy.cuda.Device().synchronize()
            t = time() - start
            print("GPU time", t)
            print(j.sum(), k.sum())
        else:
            start = time()
            j, k = cscf.hf.get_jk(mol, dm)
            t = time() - start
            print("CPU time", t)
            print(j.sum(), k.sum())
        print("\n")
        if t > 10000:
            break
